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AURORAFEINCHEMIE-ZINC06778524

MMsINC code: MMs00481170

Type: Neutral
Formula: C24H23N3O3
SMILES:   o1cccc1C(=O)NC(Cc1ccccc1)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H23N3O3/c28-23(25-13-12-18-16-26-20-10-5-4-9-19(18)20)21(15-17-7-2-1-3-8-17)27-24(29)22-11-6-14-30-22/h1-11,14,16,21,26H,12-13,15H2,(H,25,28)(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.8958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -5.40379  SlogP: 3.46084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652525  Sterimol/B1: 3.11348  Sterimol/B2: 3.85821  Sterimol/B3: 4.69321
  Sterimol/B4: 9.91014  Sterimol/L: 18.3653 
 
 Surface and Volume Properties
  Accessible surface: 715.13  Positive charged surface: 404.946  Negative charged surface: 304.984  Volume: 389.625
  Hydrophobic surface: 595.839  Hydrophilic surface: 119.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.